6-chloro-2,3-dihydro-1,3-benzothiazole-2-thione

• ChemBase ID: 92068
• Molecular Formular: C7H4ClNS2
• Molecular Mass: 201.69636
• Monoisotopic Mass: 200.94736881
• SMILES: s1c(=S)[nH]c2ccc(cc12)Cl
• Canonical SMILES: Clc1ccc2c(c1)sc(=S)[nH]2
• InChI: InChI=1S/C7H4ClNS2/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10)
• InChIKey: CLHLOHAQAADLRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2,3-dihydro-1,3-benzothiazole-2-thione
• IUPAC Traditional name: 6-chloro-3H-1,3-benzothiazole-2-thione
• Synonyms: 6-Chloro-2,3-dihydro-2-thioxo-1,3-benzothiazole; 6-Chloro-1,3-benzothiazole-2(3H)-thione

Database IDs

• CAS Number: 51618-29-2
• MDL Number: MFCD00665746
• PubChem SID: 162078766
• PubChem CID: 3034649

CALCULATED PROPERTIES

• Acid pKa: 10.832929
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4834268
• LogD (pH = 7.4): 3.4832764
• Log P: 3.4834287
• Molar Refractivity: 55.5032 cm^3
• Polarizability: 20.933434 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold